Resumen

We established that the transformation from Si52- to Al5H52- could be possible by the successive isoelectronic substitution of silicon atoms by Al-H units. The potential energy surfaces for the series Si5-n(AlH)n2- (n = 0-5) systems were explored in detail, and the global minima maintained the same overall deltahedral structure as the one of the Si52- cluster. The conservation of the overall structure upon isoelectronic substitution was proven to happen due to the preservation of the chemical bonding pattern. Theoretical VDEs were calculated for the series LiSi5-n(AlH)n- (n = 1-4) systems to facilitate their experimental detection.

title = "Isoelectronic substitution from Si52- to Al5H52-: Exploration of the series Si5-n(AlH)n2- (n = 0-5)",

abstract = "We established that the transformation from Si52- to Al5H52- could be possible by the successive isoelectronic substitution of silicon atoms by Al-H units. The potential energy surfaces for the series Si5-n(AlH)n2- (n = 0-5) systems were explored in detail, and the global minima maintained the same overall deltahedral structure as the one of the Si52- cluster. The conservation of the overall structure upon isoelectronic substitution was proven to happen due to the preservation of the chemical bonding pattern. Theoretical VDEs were calculated for the series LiSi5-n(AlH)n- (n = 1-4) systems to facilitate their experimental detection.",

author = "Isabel Fuenzalida-Valdivia and Beltran, {Maria J.} and Franklin Ferraro and Alejandro Vasquez-Espinal and William Tiznado and Edison Osorio",

N2 - We established that the transformation from Si52- to Al5H52- could be possible by the successive isoelectronic substitution of silicon atoms by Al-H units. The potential energy surfaces for the series Si5-n(AlH)n2- (n = 0-5) systems were explored in detail, and the global minima maintained the same overall deltahedral structure as the one of the Si52- cluster. The conservation of the overall structure upon isoelectronic substitution was proven to happen due to the preservation of the chemical bonding pattern. Theoretical VDEs were calculated for the series LiSi5-n(AlH)n- (n = 1-4) systems to facilitate their experimental detection.

AB - We established that the transformation from Si52- to Al5H52- could be possible by the successive isoelectronic substitution of silicon atoms by Al-H units. The potential energy surfaces for the series Si5-n(AlH)n2- (n = 0-5) systems were explored in detail, and the global minima maintained the same overall deltahedral structure as the one of the Si52- cluster. The conservation of the overall structure upon isoelectronic substitution was proven to happen due to the preservation of the chemical bonding pattern. Theoretical VDEs were calculated for the series LiSi5-n(AlH)n- (n = 1-4) systems to facilitate their experimental detection.